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SIAL-ZINC04531292

 MMsINC code: MMs03917779
Type: Neutral
Formula: C26H20N4O
SMILES:   O=C(N\N=C(\C)/c1c2c(ccc1)cccc2)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H20N4O/c1-17(20-14-6-10-18-8-2-4-12-21(18)20)27-30-26(31)25-16-24(28-29-25)23-15-7-11-19-9-3-5-13-22(19)23/h2-16H,1H3,(H,28,29)(H,30,31)/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.473 g/mol  logS: -8.58421  SlogP: 5.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272329  Sterimol/B1: 2.01836  Sterimol/B2: 2.74523  Sterimol/B3: 4.30393
  Sterimol/B4: 8.06272  Sterimol/L: 20.7543 
 
 Surface and Volume Properties
  Accessible surface: 685.62  Positive charged surface: 353.198  Negative charged surface: 310.427  Volume: 395
  Hydrophobic surface: 585.189  Hydrophilic surface: 100.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.